<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">13</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">13</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">31</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">31</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">190</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">33</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">33</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(BF3H6O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(BF3H6O3)]</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="B" id="a1" x3="-0.84428" y3="-0.45289" z3="-0.00713"/>
                  <atom elementType="F" id="a2" x3="-1.4735" y3="0.35504" z3="-0.94369"/>
                  <atom elementType="F" id="a3" x3="-1.64163" y3="-0.5960" z3="1.11977"/>
                  <atom elementType="F" id="a4" x3="-0.52771" y3="-1.68735" z3="-0.54972"/>
                  <atom elementType="O" id="a5" x3="0.52532" y3="0.32181" z3="0.4047"/>
                  <atom elementType="H" id="a6" x3="1.42034" y3="-0.17131" z3="0.41417"/>
                  <atom elementType="H" id="a7" x3="0.6665" y3="1.33194" z3="0.45767"/>
                  <atom elementType="H" id="a8" x3="3.00903" y3="-1.62708" z3="0.41236"/>
                  <atom elementType="O" id="a9" x3="0.60049" y3="2.71375" z3="-0.01024"/>
                  <atom elementType="H" id="a10" x3="0.06335" y3="3.14716" z3="0.6635"/>
                  <atom elementType="H" id="a11" x3="0.13485" y3="2.88446" z3="-0.83697"/>
                  <atom elementType="O" id="a12" x3="2.59845" y3="-0.95815" z3="-0.14869"/>
                  <atom elementType="H" id="a13" x3="2.29919" y3="-1.44484" z3="-0.92501"/>
               </atomArray>
               <bondArray/>
               <formula concise="H6BF3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">115.80440959999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/B.3F.3O.6H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.8443,-.4529,-.0071;-1.4735,.355,-.9437;-1.6416,-.596,1.1198;-.5277,-1.6873,-.5497;.5253,.3218,.4047;1.4203,-.1713,.4142;.6665,1.3319,.4577;3.009,-1.6271,.4124;.6005,2.7138,-.0102;.0634,3.1472,.6635;.1348,2.8845,-.837;2.5985,-.9581,-.1487;2.2992,-1.4448,-.925;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5074161/Gau-8949.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5074161/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/water/CONF</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization 3Agua-solo CONF3 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="13">11 19 19 19 16 1 1 1 16 1 1 16 1</array>
                     <array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="13">11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250</array>
                     <array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="13">3 1 1 1 0 1 1 1 0 1 1 0 1</array>
                     <array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="13">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 1 1 1 5 5 6 7 8 9 9 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">2 3 4 5 6 7 12 9 12 10 11 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.3877 1.3879 1.3851 1.6265 1.0219 1.0213 1.5244 1.4604 0.9648 0.9645 0.9641 0.9639</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">2 2 2 3 3 4 1 1 6 5 5 7 7 10 6 6 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">1 1 1 1 1 1 5 5 5 6 7 9 9 9 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="17">3 4 5 4 5 5 6 7 7 12 9 10 11 11 8 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="17">110.336 110.9852 105.9843 110.9458 109.1045 109.3435 120.6628 126.9133 110.8371 157.295 155.9186 103.0938 117.6543 104.505 118.167 108.5452 104.5011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">2 2 3 3 4 4 1 7 1 6 5 5 5 5 13 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">1 1 1 1 1 1 5 5 5 5 6 6 7 7 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="16">5 5 5 5 5 5 6 6 7 7 12 12 9 9 12 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="16">6 7 6 7 6 7 12 12 9 9 8 13 10 11 6 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="16">-131.1237 33.1506 110.074 -85.6517 -11.4293 152.845 61.3787 -105.2143 -48.3415 117.2134 -144.5551 -25.9205 119.6905 5.3478 120.7396 -123.531</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">197</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">190</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">300</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">197</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">349.0937752182</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   190 RedAO= T EigKep=  3.81D-04  NBF=   190</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   190 1.00D-06 EigRej= -1.00D+00 NBFU=   190</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 55 out of a maximum of 55</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0106296841</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="-0.84428" y3="-0.452894" z3="-0.007129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-1.473495" y3="0.355036" z3="-0.94369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-1.641627" y3="-0.596002" z3="1.119765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-0.527711" y3="-1.687352" z3="-0.549722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="0.52532" y3="0.321814" z3="0.404705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="1.420336" y3="-0.171311" z3="0.414171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="0.666501" y3="1.331941" z3="0.457673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="3.009029" y3="-1.627075" z3="0.412361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="0.600488" y3="2.713748" z3="-0.010238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="0.063349" y3="3.147162" z3="0.663504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="0.134846" y3="2.884458" z3="-0.836968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a12" x3="2.598449" y3="-0.958148" z3="-0.148687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="2.299187" y3="-1.444844" z3="-0.925006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6BF3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">115.80440959999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.3O.6H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.8443,-.4529,-.0071;-1.4735,.355,-.9437;-1.6416,-.596,1.1198;-.5277,-1.6874,-.5497;.5253,.3218,.4047;1.4203,-.1713,.4142;.6665,1.3319,.4577;3.009,-1.6271,.4124;.6005,2.7137,-.0102;.0633,3.1472,.6635;.1348,2.8845,-.837;2.5984,-.9581,-.1487;2.2992,-1.4448,-.925;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 1.387735 0.000000 1.387852 2.278286 0.000000 1.385103 2.284965 2.284522 0.000000 1.626525 2.411335 2.459544 2.461007 0.000000 2.320619 3.239612 3.170780 2.649973 1.021918 0.000000 2.384142 2.738201 3.079413 3.399576 1.021319 1.682239 0.000000 4.050020 5.085337 4.815821 3.665756 3.157061 2.154807 3.774290 0.000000 3.480659 3.276623 4.154327 4.575320 2.428822 3.029165 1.460373 4.982209 0.000000 3.772790 3.569444 4.138405 5.019342 2.874541 3.593862 1.923847 5.615464 0.964518 0.000000 3.575645 2.999354 4.370156 4.628492 2.874259 3.543383 2.090230 5.493239 0.964078 1.524973 0.000000 3.482485 4.351690 4.440536 3.235034 2.498481 1.524425 3.056894 0.964786 4.182564 4.892848 4.616134 0.000000 3.421673 4.180077 4.520137 2.861992 2.834751 2.046377 3.505424 1.525003 4.584350 5.348724 4.840968 0.963899 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H6O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="-0.964632" y3="-0.121104" z3="-0.00095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-1.230972" y3="0.831869" z3="-0.973943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-1.778735" y3="0.078401" z3="1.105199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-1.119672" y3="-1.401757" z3="-0.505332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="0.586939" y3="0.102985" z3="0.432635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="1.234159" y3="-0.686453" z3="0.479645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.092504" y3="0.989757" z3="0.466291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="2.167569" y3="-2.627023" z3="0.557933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="1.553566" y3="2.281497" z3="-0.035228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="1.203676" y3="2.90483" z3="0.612327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="1.200132" y3="2.585958" z3="-0.878931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a12" x3="2.045535" y3="-1.87203" z3="-0.030205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="1.601209" y3="-2.237777" z3="-0.803449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6BF3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">115.80440959999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.3O.6H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.9646,-.1211,-.0009;-1.231,.8319,-.9739;-1.7787,.0784,1.1052;-1.1197,-1.4018,-.5053;.5869,.103,.4326;1.2342,-.6865,.4796;1.0925,.9898,.4663;2.1676,-2.627,.5579;1.5536,2.2815,-.0352;1.2037,2.9048,.6123;1.2001,2.586,-.8789;2.0455,-1.872,-.0302;1.6012,-2.2378,-.8034;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">1.8696582 1.6991798 1.0882536</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-24.65353 -24.64963 -24.64788 -19.15184 -19.14968 -19.14641 -6.87648 -1.21047 -1.16688 -1.16345 -1.05615 -1.04263 -1.01804 -0.58542 -0.57626 -0.55386 -0.54992 -0.53121 -0.51189 -0.50704 -0.44623 -0.42503 -0.42380 -0.41729 -0.40049 -0.39875 -0.39093 -0.37514 -0.35568 -0.34138 -0.33667</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.00440 0.01936 0.02877 0.03664 0.07952 0.10627 0.11217 0.11455 0.12848 0.14115 0.16611 0.17260 0.17516 0.18279 0.20286 0.20629 0.21275 0.21745 0.21987 0.22722 0.25139 0.26273 0.26532 0.26992 0.28063 0.28559 0.29667 0.31380 0.32053 0.33510 0.34030 0.34786 0.37792 0.38935 0.39224 0.40586 0.45605 0.48780 0.49413 0.49907 0.52090 0.52892 0.54744 0.56261 0.59019 0.61236 0.61947 0.75665 0.88714 0.91312 0.93301 0.93677 0.97360 0.98305 0.99439 1.00025 1.05039 1.09352 1.18331 1.24185 1.24816 1.25740 1.27405 1.28113 1.31362 1.32191 1.35008 1.35685 1.37669 1.38972 1.39148 1.39983 1.42255 1.42493 1.44363 1.48401 1.49123 1.51668 1.53337 1.60063 1.65414 1.69344 1.74342 1.79938 1.86497 1.91508 1.96021 1.97073 1.97953 1.99051 2.04655 2.06660 2.08954 2.20879 2.22017 2.27986 2.34521 2.36270 2.49750 2.56254 2.57787 2.60612 2.70835 2.87130 3.04137 3.06083 3.12644 3.17333 3.28230 3.29489 3.30022 3.32248 3.45124 3.61888 3.66300 3.76794 3.78097 3.79528 3.79620 3.79710 3.82001 3.82840 3.86219 3.87729 3.89130 3.92135 3.94264 3.97336 4.09494 4.24948 4.25979 4.36393 4.62439 4.63164 4.93558 4.96882 4.99692 5.29822 5.31902 5.51565 5.58449 5.59654 5.77314 6.27820 6.29753 6.31019 6.35239 6.37433 6.39102 6.41097 6.55645 6.56923 14.50794 49.85516 49.87674 49.91302 66.81069 66.81768 66.82423</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.0786 0.7037 0.4621</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1285</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.2292 -17.8883 -40.5238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7825 2.0643 -0.1117</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.3488 17.9921 -4.6434 -4.7825 2.0643 -0.1117</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.8698 10.7074 -4.1387 35.5427 -13.9922 1.9482 13.2202 0.9264 4.7862 -2.7479</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-593.2239 -255.8532 -126.1275 -29.5302 22.6884 -44.6690 -2.8945 0.4326 -0.2705 -145.8082 -108.2192 -71.7907 -9.1364 5.9046 0.7305</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="-0.810743" y3="-0.482777" z3="0.034084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-0.894233" y3="-0.394428" z3="-1.362829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-1.877013" y3="0.1906" z3="0.636166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-0.756438" y3="-1.819662" z3="0.43667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="0.46008" y3="0.182965" z3="0.512822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="1.316097" y3="-0.229154" z3="0.158798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="0.487164" y3="1.189565" z3="0.373783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="2.954059" y3="-1.555234" z3="0.24074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="0.58447" y3="2.740511" z3="0.207327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="0.156995" y3="3.179363" z3="0.956459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="0.083187" y3="3.023068" z3="-0.570501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a12" x3="2.651433" y3="-0.871522" z3="-0.37204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="2.475334" y3="-1.336762" z3="-1.20074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6BF3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">115.80440959999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.3O.6H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.8107,-.4828,.0341;-.8942,-.3944,-1.3628;-1.877,.1906,.6362;-.7564,-1.8197,.4367;.4601,.183,.5128;1.3161,-.2292,.1588;.4872,1.1896,.3738;2.9541,-1.5552,.2407;.5845,2.7405,.2073;.157,3.1794,.9565;.0832,3.0231,-.5705;2.6514,-.8715,-.372;2.4753,-1.3368,-1.2007;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 1.402192 0.000000 1.397452 2.303061 0.000000 1.397242 2.299668 2.310117 0.000000 1.512413 2.384452 2.340358 2.344404 0.000000 2.145536 2.688535 3.255768 2.627229 1.013874 0.000000 2.143988 2.726373 2.579944 3.256677 1.016518 1.657139 0.000000 3.920026 4.327615 5.152044 3.725064 3.052096 2.109057 3.692856 0.000000 3.516563 3.805232 3.569993 4.758762 2.578729 3.058847 1.562886 4.906067 0.000000 3.898533 4.388184 3.629391 5.108306 3.044187 3.687515 2.099481 5.545469 0.967742 0.000000 3.668185 3.641759 3.649836 5.017110 3.062976 3.553715 2.101572 5.464509 0.967542 1.536712 0.000000 3.507524 3.712282 4.759350 3.628577 2.587847 1.574023 3.080323 0.966718 4.201760 4.939312 4.669379 0.000000 3.612808 3.502606 4.964875 3.654950 3.050756 2.102134 3.579702 1.534527 4.709795 5.515758 5.012752 0.966542 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">BF3H6O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="B" id="a1" x3="-0.954551" y3="0.11725" z3="-0.006232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="-0.939869" y3="0.041682" z3="-1.406309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a3" x3="-1.40855" y3="1.36962" z3="0.416055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a4" x3="-1.727491" y3="-0.915501" z3="0.530679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="0.450397" y3="-0.047728" z3="0.528834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a6" x3="0.889972" y3="-0.933532" z3="0.305082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.083246" y3="0.712259" z3="0.293822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="1.39106" y3="-2.947201" z3="0.682136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="2.101632" y3="1.856756" z3="-0.015419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="2.011629" y3="2.563273" z3="0.639759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a11" x3="1.888713" y3="2.270402" z3="-0.86377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a12" x3="1.575568" y3="-2.311936" z3="-0.022802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a13" x3="1.170552" y3="-2.690395" z3="-0.814594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="H6BF3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">115.80440959999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/B.3F.3O.6H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;9;12;6;7;8;10;11;13/rA:13nB0F0F0F0O0H0H0H0O0H0H0O0H0/rB:;;;;;;;;;;;;/rC:-.9546,.1172,-.0062;-.9399,.0417,-1.4063;-1.4085,1.3696,.4161;-1.7275,-.9155,.5307;.4504,-.0477,.5288;.89,-.9335,.3051;1.0832,.7123,.2938;1.3911,-2.9472,.6821;2.1016,1.8568,-.0154;2.0116,2.5633,.6398;1.8887,2.2704,-.8638;1.5756,-2.3119,-.0228;1.1706,-2.6904,-.8146;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">1.8404933 1.6861424 1.0799542</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   197   197   197   197   197 MxSgAt=    13 MxSgA2=    13.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBasis=   190 RedAO= T EigKep=  2.92D-04  NBF=   190</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   190 1.00D-06 EigRej= -1.00D+00 NBFU=   190</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   197   197   197   197   197 MxSgAt=    13 MxSgA2=    13.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">2.78492200e+00 2.76846070e-01 1.81821485e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="13">5 9 9 9 8 1 1 1 8 1 1 8 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014745859 0.015997218 0.002629908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000362999 0.004355682 -0.002718297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003080814 0.001106073 0.004784308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008007051 0.000402627 0.002011058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007366209 -0.027951629 0.011790017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015433944 0.000238296 -0.008828248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013802271 -0.009146047 -0.016089633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001120088 -0.000531703 0.002351753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004171171 0.017423665 0.006646980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000823819 0.004497577 0.001703214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001123148 -0.003043635 -0.003403153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010171821 -0.002819286 0.002022405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002384413 -0.000528838 -0.002900312</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027951629</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008742034</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-554.140551081707</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-554.140917430815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000366349108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-554.140917435583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-554.140947388539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029952956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-554.140947662644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000274104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-554.140947699115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-554.140947702003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-554.140947702064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-554.140947702083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-554.140947702</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.523882803326e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.014289983635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.593243858879e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1415496100 LenY=  1415456850</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">B F F F O H H H O H H O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">1.054035 -0.436397 -0.428126 -0.434375 -0.909084 0.513198 0.515060 0.339676 -0.582186 0.324784 0.329612 -0.617346 0.331150</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-24.64727 -24.64697 -24.64510 -19.17098 -19.15244 -19.15164 -6.86796 -1.20503 -1.16155 -1.15897 -1.07110 -1.03975 -1.03353 -0.59297 -0.58980 -0.55178 -0.55128 -0.53330 -0.50871 -0.49954 -0.44333 -0.42384 -0.42199 -0.41619 -0.40648 -0.39675 -0.38955 -0.37287 -0.36780 -0.35056 -0.34477</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.00567 0.01796 0.02792 0.03651 0.07872 0.10649 0.11589 0.11685 0.12836 0.14180 0.15610 0.16213 0.18497 0.18656 0.19762 0.19966 0.22345 0.22480 0.23252 0.23444 0.25305 0.25693 0.26237 0.27620 0.27912 0.29229 0.29979 0.30337 0.31496 0.31991 0.32949 0.34841 0.35341 0.37441 0.38716 0.42037 0.46915 0.49322 0.49540 0.50062 0.51223 0.51897 0.53025 0.55454 0.57958 0.64142 0.65986 0.73867 0.92880 0.93241 0.93485 0.94145 0.97589 0.99746 1.00325 1.01257 1.02012 1.07492 1.14649 1.21441 1.23860 1.26460 1.28312 1.29734 1.33023 1.33225 1.34531 1.35542 1.36958 1.37280 1.38387 1.42185 1.42243 1.42808 1.44665 1.47558 1.48533 1.49919 1.55047 1.59761 1.60088 1.68432 1.69378 1.77373 1.85495 1.93665 1.95447 1.97075 1.97678 1.98766 2.04496 2.05524 2.07241 2.25157 2.26881 2.29034 2.34636 2.36205 2.55867 2.57086 2.57510 2.63320 2.78530 2.83653 3.09182 3.11265 3.13879 3.16034 3.20692 3.24338 3.28929 3.29399 3.43980 3.59116 3.66056 3.75977 3.77236 3.79080 3.79939 3.80328 3.82319 3.83191 3.85625 3.86219 3.87955 3.89094 3.96352 3.97107 4.08395 4.24490 4.26126 4.38049 4.63085 4.64366 4.96469 4.96664 5.05194 5.32538 5.36656 5.49862 5.58087 5.58576 5.74038 6.27794 6.27989 6.31179 6.35517 6.38154 6.39492 6.43157 6.56707 6.58514 14.53205 49.84593 49.87479 49.92491 66.82020 66.82031 66.82931</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">B F F F O H H H O H H O H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.927200 -0.421200 -0.419450 -0.418574 -0.861335 0.568669 0.575620 0.334399 -0.644254 0.334686 0.333957 -0.642741 0.333021</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">2.90238804e+00 -3.35007288e-01 2.03194388e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.3771 -0.8515 0.0516</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4263</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.1718 -17.3580 -40.8755</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2870 0.6516 -0.5695</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.0367 18.7771 -4.7404 4.2870 0.6516 -0.5695</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.4726 -15.8666 1.9301 41.2972 11.7431 -1.1732 12.2308 -0.8368 -0.7008 -1.8977</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-610.9528 -247.0989 -132.0785 18.8796 10.5426 27.2106 -5.5448 -7.5363 -0.4583 -149.7384 -101.5215 -68.7374 -2.4922 11.8674 3.6441</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="159">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="159">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="31">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="31">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
         </module>
      </module>
   </module>
</module>
